CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38011 (12213)

Formula C₇H₅N₃

MW 131.14

InChIKey GDAXJBDYNVDMDF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.0248

PSA 38.67

MR 37.333

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.34275

PM7_Total_Energy_ev -1483.8793

PM7_Electronic_Energy_ev -7029.97319

PM7_Dipole_Debye 3.94357

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.05

PM7_LUMO_Energy_ev -2.061

PM7_COSMO_Area_square_ang 154.48

PM7_COSMO_Volue_cubic_ang 150.43

PM7_Electron_Affinity_ev 2.061

PM7_Ionization_Energy_ev 10.05

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -6.0555

PM7_Electronigativity_ev 6.0555

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 4.589946207285017

OPENEYE_Name 1,2,4-benzotriazine

SMILES c1ccc2c(c1)ncnn2

Canonical_SMILES c1ccc2c(c1)nncn2

InChI 1/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H

InChI_3D 1S/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:15nCCCCCCCNNNHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s7d9;s1;s2;s3;s4;s5;/rC:;.0013,-1.0057,0;-.8723,.5045,0;-.8697,-1.5068,0;-3.4735,-.0022,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-2.6056,-1.5057,0;.4329,.2501,0;.4343,-1.2558,0;-.8736,1.0045,0;-.8698,-2.0068,0;-3.9072,.2465,0;

Duplicates ChEBI38011

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38011.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38011.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38011.sdf

Formula	C₇H₅N₃
MW	131.14
InChIKey	GDAXJBDYNVDMDF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.0248
PSA	38.67
MR	37.333
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.34275
PM7_Total_Energy_ev	-1483.8793
PM7_Electronic_Energy_ev	-7029.97319
PM7_Dipole_Debye	3.94357
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.05
PM7_LUMO_Energy_ev	-2.061
PM7_COSMO_Area_square_ang	154.48
PM7_COSMO_Volue_cubic_ang	150.43
PM7_Electron_Affinity_ev	2.061
PM7_Ionization_Energy_ev	10.05
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-6.0555
PM7_Electronigativity_ev	6.0555
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	4.589946207285017
OPENEYE_Name	1,2,4-benzotriazine
SMILES	c1ccc2c(c1)ncnn2
Canonical_SMILES	c1ccc2c(c1)nncn2
InChI	1/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H
InChI_3D	1S/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:15nCCCCCCCNNNHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s7d9;s1;s2;s3;s4;s5;/rC:;.0013,-1.0057,0;-.8723,.5045,0;-.8697,-1.5068,0;-3.4735,-.0022,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-2.6056,-1.5057,0;.4329,.2501,0;.4343,-1.2558,0;-.8736,1.0045,0;-.8698,-2.0068,0;-3.9072,.2465,0;
Duplicates	ChEBI38011
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38011.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38011.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38011.sdf